Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 12

Results: 19

Theoretical investigations on stability of pyridylpentazoles, pyridazylpentazoles, triazinylpentazoles, tetrazinylpentazoles, and pentazinylpentazole searching for a replacement of phenylpentazole as N5− source.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2867-y

By:

Zhang, Xueli;
Gong, Xuedong

Publication type:

Article

Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2864-1

By:

Ha, Nguyen Ngoc;
Ha, Nguyen Thi Thu;
Van Khu, Le;
Cam, Le Minh

Publication type:

Article

Theoretical study of tautomers and photoisomers of avobenzone by DFT methods.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2863-2

By:

Trossini, Gustavo H. G.;
Maltarollo, Vinicius G.;
Garcia, Ricardo D’A.;
Pinto, Claudinéia A. S. O.;
Velasco, Maria V. R.;
Honorio, Kathia M.;
Baby, André R.

Publication type:

Article

Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2857-0

By:

Xu, Shengxian;
Wang, Jinglan;
Zhao, Feng;
Xia, Hongying;
Wang, Yibo

Publication type:

Article

Theoretical study on alkali-metal doped N3H3 complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2854-3

By:

Liang, Wan-Ming;
Zhao, Zeng-Xia;
Wu, Di;
Sun, Wei-Ming;
Li, Ying;
Li, Zhi-Ru

Publication type:

Article

Theoretical investigation of the aromaticity and electronic properties of protonated and unprotonated molecules in the series hexaphyrin(1.0.0.1.0.0) to hexaphyrin(1.1.1.1.1.1)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2862-3

By:

Sun, Gang;
Duan, Xi-Xin;
Yu, Chun-Hui;
Liu, Chun-Guang

Publication type:

Article

Single-molecular diodes based on opioid derivatives.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2860-5

By:

Siqueira, M. R. S.;
Corrêa, S. M.;
Gester, R. M.;
Del Nero, J.;
Neto, A. M. J. C.

Publication type:

Article

Theoretical investigations of the electronic structures of carbazole-based triphenylphosphine oxide derivatives, potential bipolar host materials in blue-phosphorescent devices.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2859-y

By:

Sun, Huili;
Shen, Wei;
Zhang, Xiaguang;
Zhang, Dongmei;
Li, Ming

Publication type:

Article

Investigation of the adsorption of polymer chains on amine-functionalized double-walled carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2858-z

By:

Ansari, R.;
Ajori, S.;
Rouhi, S.

Publication type:

Article

Functional insights from a comparative study on the dynamics of Antigen85 proteins and MPT51 from Mycobacterium tuberculosis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2853-4

By:

Sundar, Shobana;
Annaraj, David;
Selvan, Anitha;
Biswas, Pallavi Guha;
Vijayakumaran, Reshma;
Anishetty, Sharmila

Publication type:

Article

Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH2) and plutonimine (HN=PuH2)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2856-1

By:

Li, Peng;
Niu, Wenxia;
Gao, Tao

Publication type:

Article

Nonlinear optical behavior of LinF (n = 2–5) superalkali clusters.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2849-0

By:

Srivastava, Ambrish Kumar;
Misra, Neeraj

Publication type:

Article

The antiradical activity of some selected flavones and flavonols. Experimental and quantum mechanical study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2848-1

By:

Sroka, Zbigniew;
Żbikowska, Beata;
Hładyszowski, Jerzy

Publication type:

Article

An investigation of folic acid–protein association sites and the effect of this association on folic acid self-assembly.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2847-2

By:

Gupta, Rajat;
Kalita, Prasanta;
Patil, Omkar;
Mohanty, Sanat

Publication type:

Article

Product rotational angular momentum polarization of H + FCl (v = 0–5; j = 0, 3, 6, 9) → HF + Cl and HCl + F at Erel = 0.5–20 kcal mol−1.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2827-6

By:

Chao (Wu), Victor Wei-Keh

Publication type:

Article

Pressure-induced phase transition in CrO.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2852-5

By:

Alptekin, Sebahaddin

Publication type:

Article

Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2869-9

By:

Mahmood, Tariq;
Arshad, Muhammad;
Gilani, Mazhar Amjad;
Iqbal, Zafar;
Ayub, Khurshid

Publication type:

Article

Ensembling and filtering: an effective and rapid in silico multitarget drug-design strategy to identify RIPK1 and RIPK3 inhibitors.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2855-2

By:

Fayaz, S. M.;
Rajanikant, G. K.

Publication type:

Article

Study on electronic structures and properties of neutral and charged arsenic sulfides [AsS, n =1-6] with the Gaussian-3 scheme.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 12, p. 1, doi. 10.1007/s00894-015-2851-6

By:

Liu, Bin;
Yang, Jucai

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 12

Theoretical investigations on stability of pyridylpentazoles, pyridazylpentazoles, triazinylpentazoles, tetrazinylpentazoles, and pentazinylpentazole searching for a replacement of phenylpentazole as N<sub>5</sub><sup>−</sup> source.

Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon.

Theoretical study of tautomers and photoisomers of avobenzone by DFT methods.

Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation.

Theoretical study on alkali-metal doped N<sub>3</sub>H<sub>3</sub> complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties.

Theoretical investigation of the aromaticity and electronic properties of protonated and unprotonated molecules in the series hexaphyrin(1.0.0.1.0.0) to hexaphyrin(1.1.1.1.1.1)

Single-molecular diodes based on opioid derivatives.

Theoretical investigations of the electronic structures of carbazole-based triphenylphosphine oxide derivatives, potential bipolar host materials in blue-phosphorescent devices.

Investigation of the adsorption of polymer chains on amine-functionalized double-walled carbon nanotubes.

Functional insights from a comparative study on the dynamics of Antigen85 proteins and MPT51 from Mycobacterium tuberculosis.

Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH<sub>2</sub>) and plutonimine (HN=PuH<sub>2</sub>)

Nonlinear optical behavior of Li<sub>n</sub>F (n = 2–5) superalkali clusters.

The antiradical activity of some selected flavones and flavonols. Experimental and quantum mechanical study.

An investigation of folic acid–protein association sites and the effect of this association on folic acid self-assembly.

Product rotational angular momentum polarization of H + FCl (v = 0–5; j = 0, 3, 6, 9) → HF + Cl and HCl + F at E<sub>rel</sub> = 0.5–20 kcal mol<sup>−1</sup>.

Pressure-induced phase transition in CrO.

Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues.

Ensembling and filtering: an effective and rapid in silico multitarget drug-design strategy to identify RIPK1 and RIPK3 inhibitors.

Study on electronic structures and properties of neutral and charged arsenic sulfides [AsS, n =1-6] with the Gaussian-3 scheme.